update mw

cord/main.py

@@ -124,8 +124,10 @@ def on_save():
 @st.cache_resource
 def load_data(file):
     # 读取数据文件
-    if file is not None:
     try:
+        if st.session_state.get("use_example", False):
+            data = create_example()[0]
+        else:
             data = pd.read_excel(file) if file.name.endswith((".xlsx", ".xls")) else pd.read_csv(file)
         if data.columns.tolist() != ["Name", "Energy"]:
             st.warning("Format should be Name, Energy. Modified automatically.")
@@ -133,8 +135,6 @@ def load_data(file):
     except Exception as e:
         st.error(f"Error reading file: {e}")
         exit()
-    else:
-        exit()
 
     INFLU_FACTORS = [0.5] * data.shape[0] * 2  # 动态创建数组
     
@@ -147,34 +147,52 @@ def load_data(file):
 
     return data, INFLU_FACTORS,K_POS
 
+@st.cache_data
+def create_example():
+    tmp_file = io.BytesIO()
+    example = pd.DataFrame({"Name":["reactant","TS","result"], "Energy":[-400.310327,-400.210017,-400.341576,]})
+    example.to_excel(tmp_file, index=False)
+    return example,tmp_file
+
 
 out_file = io.BytesIO()
+
 st.set_page_config(
     page_title="反应坐标绘制",
     page_icon=":chart_with_upwards_trend:",
-    initial_sidebar_state="expanded"
+    initial_sidebar_state="expanded",layout="wide"
 )
 st.title("反应坐标绘制")
 st.write("---")
+
 file = st.file_uploader("上传能量文件", type=["xlsx", "xls", "csv"],key="file")
-if not file:
+
-    st.set_page_config(layout="centered")
+if not file and not st.session_state.get("use_example", False) and "datas" not in st.session_state:
+    # st.set_page_config(layout="centered")
     st.write("按照下列格式上传表格。请保证列名和范例一致，或直接下载。")
     st.warning("注意，Energy单位为Hatree，程序将自动转换为kcal/mol的相对能量")
-    example = pd.DataFrame({"Name":["reactant","TS","result"], "Energy":[-400.310327,-400.210017,-400.341576,]})
+    example,tmp_file = create_example()
     st.dataframe(example,hide_index=True)
-    tmp_file = io.BytesIO()
-    example.to_excel(tmp_file, index=False)
     st.download_button("下载模板",data=tmp_file,file_name="reaction_coordinate_example.xlsx")
+    def use_tmp():
+        global file
+        st.session_state["use_example"] = True
+        file = tmp_file
+    st.button("使用样例使用",on_click=use_tmp)
     st.stop()
 else:
-    st.set_page_config(layout="wide")
+    pass
+    # st.set_page_config(layout="wide")
 col1,col2 = st.columns([0.4,0.6],gap="medium")
 
 
 with col2:
     
+    if "datas" not in st.session_state:
         data, INFLU_FACTORS,K_POS = load_data(file)
+        st.session_state["datas"] = (data, INFLU_FACTORS,K_POS)
+    else:
+        data, INFLU_FACTORS, K_POS = st.session_state["datas"]
 
     fig,lines = plot_reaction_coordinate()
     stfig = st.pyplot(fig,False)
@@ -211,7 +229,6 @@ with col1:
             xmin,xmax = plt.xlim()
             ymin,ymax = plt.ylim()
             st.session_state["xylim"] = (xmin,xmax,ymin,ymax)
-            st.info(st.session_state["xylim"])
             
         xmin,xmax,ymin,ymax = st.session_state["xylim"]
         dxmin,dxmax,dymin,dymax = abs(xmin)*0.5,abs(xmax)*0.5,abs(ymin)*0.5,abs(ymax)*0.5
@@ -234,7 +251,9 @@ with col1:
     
     st.slider("字体大小",8,20, value=12, key="font_size",
               on_change=lambda: plt.rcParams.update({'font.size': st.session_state.get("font_size", 12)}))
-
+    if st.button("重置",type="primary"):
+        st.session_state.clear()
+        st.rerun()
 
 st.write("---")
 st.dataframe(data)

mw_tool/main.py

@@ -93,7 +93,7 @@ def get_pubchem_properties(cid:str) -> Dict[str, Optional[List[str]]]:
         }
 
 
-def search_compound(query: str, search_type: str = "name"):
+def search_compound(query: str, search_type: str = "name",use_word = False):
     """
     根据不同类型搜索化合物
     
@@ -106,7 +106,11 @@ def search_compound(query: str, search_type: str = "name"):
     """
     try:
         if search_type == "name":
+            if use_word:
+                compounds = pcp.get_compounds(query, 'name',name_type="word")
+            else:
                 compounds = pcp.get_compounds(query, 'name')
+                
         elif search_type == "formula":
             compounds = pcp.get_compounds(query, 'formula')
         elif search_type == "smiles":
@@ -236,22 +240,6 @@ def reaction_table_page():
 
 ''')
 
-    # 初始化数据
-    if 'reaction_data' not in st.session_state:
-        df = pd.DataFrame([[None,None,None,None,None,None,None,None]],columns=[
-                "物质",
-                "分子量",
-                "当量",
-                "用量(mmol)",
-                "质量(g)",
-                "密度(g/mL)",
-                "体积(mL)",
-                "备注"
-        ],dtype="float")
-        df["物质"] = df["物质"].astype("string")
-        df["备注"] = df["备注"].astype("string")
-        st.session_state.reaction_data = df
-        
     
     st.info(f"💡 当量为0时，该物质不参与当量计算。")
     use_on_change = st.checkbox("立即计算", value=True)
@@ -654,6 +642,12 @@ def compound_search_page():
             f"输入{mp[search_type]}",
             placeholder="例如: ethanol, C2H6O, CCO"
         )
+        if search_type == "name" and query and not re.match(r"[a-zA-Z\d\-,\.]+",query):
+            use_tanslate = st.checkbox("使用翻译",True)
+        else:
+            use_tanslate = False
+        use_word = st.checkbox("使用关键词（仅当无法直接搜到时勾选，可能会找错化合物）")
+        
     
     search_button = st.button("🔍 搜索", type="primary")
     
@@ -667,7 +661,31 @@ def compound_search_page():
                 st.error(f"计算分子量时出错: {e}")
         else:
             with st.spinner("正在搜索..."):
-                _compound = search_compound(query, search_type)
+                _compound = None
+                if use_tanslate:
+                    try:
+                        req1 = requests.get(f"https://api.52vmy.cn/api/query/fanyi?msg={query}")
+                        req1.raise_for_status()
+                        trans = req1.json()["data"]["target"]
+                        _compound = search_compound(trans, search_type,use_word)
+                    except Exception as e:
+                        st.error("第一个翻译引擎发生错误")
+                        traceback.print_exc()
+                    if _compound is None:
+                        st.error("第一个翻译引擎失败")
+                        try:
+                            req1 = requests.get(f"https://v.api.aa1.cn/api/api-fanyi-yd/index.php?msg={query}&type=1")
+                            req1.raise_for_status()
+                            trans = req1.json()["text"]
+                            _compound = search_compound(trans, search_type,use_word)
+                        except Exception as e:
+                            st.error("第二个翻译引擎发生错误")
+                            traceback.print_exc()
+                        if _compound is None:
+                            st.error("所有翻译都失败了。")
+                    
+                if _compound is None:
+                    _compound = search_compound(query, search_type,use_word)
             
             print(_compound,search_type)
 
@@ -863,6 +881,22 @@ def compound_search_page():
 
 
 def main():
+    # initialize reaction data
+    if 'reaction_data' not in st.session_state:
+        df = pd.DataFrame([[None,None,None,None,None,None,None,None]],columns=[
+                "物质",
+                "分子量",
+                "当量",
+                "用量(mmol)",
+                "质量(g)",
+                "密度(g/mL)",
+                "体积(mL)",
+                "备注"
+        ],dtype="float")
+        df["物质"] = df["物质"].astype("string")
+        df["备注"] = df["备注"].astype("string")
+        st.session_state.reaction_data = df
+    
     st.set_page_config(
         page_title="有机合成用量计算工具",
         page_icon="🧪",